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Compound Detail

CHEMBL557612

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Cl.O=C(O)[C@@H]1CCCN(CCOCCOCCN(c2ccccc2)c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557612
Phase Preclinical
Structure Type MOL
InChI Key SERRFKSZWGZBBF-ZMBIFBSDSA-N
Parent Compound CHEMBL1196622
Active Moiety CHEMBL1196622
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.65
ALogP
5
HBA
1
HBD
62.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33ClN2O4
MW 448.99
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.89

Literature References

PubMed DOI Target Context # Activities
10543872 10.1021/jm980492e Sodium- and chloride-dependent GABA transporter 1 1

Data from ChEMBL 36 via Core Engine